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Quadrupole and octupole Cauchy moments of the atoms through argon
Author(s) -
Bartolotti Libero J.,
Ortiz Luisa,
Xie Qingshan
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560490410
Subject(s) - quadrupole , multipole expansion , cauchy distribution , atomic physics , argon , convergence (economics) , nonlinear system , electric field gradient , electron , chemistry , density functional theory , physics , quantum mechanics , mathematical analysis , mathematics , economics , economic growth
Abstract Quadrupole and octupole Cauchy moments of the atoms through argon are calculated using the hydrodynamic formulation of time‐dependent Kohn–Sham theory. The exchange‐correlation energy density functional is approximated by a gradient expansion for atoms that has an explicit dependence upon the number of electrons. The first‐order corrections to the Kohn–Sham amplitudes and phases are found by seeking variational solutions of the derived sequential set of functionals. The trial functions employed contain both linear and nonlinear variational parameters and are thus flexible enough to provide rapid convergence to the multipole polarizabilities. The resulting Cauchy moments provide information that allows the calculation of various properties that result from the linear interaction of atoms with a time‐varying electric field. © 1994 John Wiley & Sons, Inc.